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SrReN3

Alexandria ALEX

Alex-ID: agm003104792 · Space group: Pm (#6)

Basic Information

Formula
SrReN3
Alex-ID
agm003104792
Elements
3
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
72.63
ų
Cell a
3.9748
Å
Cell b
5.0663
Å
Cell c
3.6333
Å
α angle
90.02
°
β angle
89.99
°
γ angle
96.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReN3
Sr
1.00 · 20.0%
N
3.00 · 60.0%
Re
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-40.0234
eV
Raw total energy
-40.0234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.0108
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_3091_spg6

Decomposition

SrReN3

Computed at

2023-03-26 10:43:54.448632

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003104792).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003104792
data_agm003104792
_cell_length_a     3.97478
_cell_length_b     5.06633
_cell_length_c     3.63332
_cell_angle_alpha  90.01998
_cell_angle_beta   89.98775
_cell_angle_gamma  96.96388
_cell_volume       72.62647
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.84864 0.80748 0.37292 1.00000
  N1 N 0.41234 0.60626 0.87302 1.00000
  N2 N 0.29722 0.83102 0.87282 1.00000
  N3 N 0.89209 0.20604 0.87311 1.00000
  Re1 Re 0.42877 0.24537 0.87305 1.00000
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